2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide

C21H36N10O3 — CID 171442621

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide
SMILESCC(C)NCCN(C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)[C@H](CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C21H36N10O3/c1-12(2)17(33)14(6-5-7-26-20(22)23)31(9-8-25-13(3)4)15(32)10-30-11-27-16-18(30)28-21(24)29-19(16)34/h11-14,25H,5-10H2,1-4H3,(H4,22,23,26)(H3,24,28,29,34)/t14-/m1/s1
InChIKeyJJJQQOJWJJGAHP-CQSZACIVSA-N
MW476.59 g/mol
LogP-0.82
Rot. Bonds13

About 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide

2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide (PubChem CID 171442621) has the molecular formula C21H36N10O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide
PubChem CID171442621
Molecular FormulaC21H36N10O3
Molecular Weight476.59 g/mol
Exact Mass476.30
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide
SMILESCC(C)NCCN(C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)[C@H](CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C21H36N10O3/c1-12(2)17(33)14(6-5-7-26-20(22)23)31(9-8-25-13(3)4)15(32)10-30-11-27-16-18(30)28-21(24)29-19(16)34/h11-14,25H,5-10H2,1-4H3,(H4,22,23,26)(H3,24,28,29,34)/t14-/m1/s1
InChIKeyJJJQQOJWJJGAHP-CQSZACIVSA-N
XLogP-0.82
TPSA203.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide
CID 166164333
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
CID 137348200
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide;ethane
CID 166164332
methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
CID 135531417
N-(2-aminoethyl)-N-[2-[2-[(2-amino-2-oxoethyl)-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
CID 137125275
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate
CID 159953184
[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
CID 137082230
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide (CID 171442621) is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide is CC(C)NCCN(C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)[C@H](CCCN=C(N)N)C(=O)C(C)C.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide?
The InChIKey is JJJQQOJWJJGAHP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H36N10O3/c1-12(2)17(33)14(6-5-7-26-20(22)23)31(9-8-25-13(3)4)15(32)10-30-11-27-16-18(30)28-21(24)29-19(16)34/h11-14,25H,5-10H2,1-4H3,(H4,22,23,26)(H3,24,28,29,34)/t14-/m1/s1.
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide?
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide has a molecular weight of 476.59 g/mol, XLogP of -0.82, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[(4R)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 171442621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).